Meet Inspiring Speakers and Experts at our 3000+ Global Conference Series LLC LTD Events with over 1000+ Conferences, 1000+ Symposiums
and 1000+ Workshops on Medical, Pharma, Engineering, Science, Technology and Business.

Explore and learn more about Conference Series LLC LTD : World’s leading Event Organizer

Back

5th World Congress on Catalysis and Chemical Engineering

Tokyo, Japan

Juan C. de la Fuente

Juan C. de la Fuente

Universidad Técnica Federico Santa María, Chile

Title: Modeling of 1,4-naphthoquinone derivatives solubility in Supercritical Carbon Dioxide with a density-based correlation and Molecular Connectivity Indices

Biography

Biography: Juan C. de la Fuente

Abstract

The yellow organic solid naphthalene-1,4-dione (1,4-naphtoquinone) is the central chemical structure (core) of natural and synthetized derivatives that present beneficial biological activity for the human health, e.g., 1,4-naphtoquinone pharmacophore is known to impart anticancer activity in drugs like streptonigrin, actinomycins, mitomycins, etc [1]. The study related to the biological and other valuable effects of derivatives from naphthalene-1,4-dione requires their chemical synthesis and their recovery and/or purification. Carbon dioxide (CO2) at supercritical conditions, i.e., above its critical temperature (Tc= 304.1 K) and critical pressure (pc= 7.38 MPa) (SC-CO2), could be a selective inert solvent, useful to isolate a high-purity derivative while avoiding its thermal damage, and easily removed by decompression to obtain the derivative completely free of solvent [2]. The development and scale-up of a process using SC-CO2 as solvent to recover derivatives needs experimental data and models for the physicochemical properties, particularly the solubility (mole fraction) of the derivative in SC-CO2, which is the most relevant thermodynamic constraint. The objective of this work is to summarize and model experimental solubility data of 1,4-naphthoquinone derivatives in SC-CO2 measured by our research team with a novel semi-empirical model [3], based on the equation of Chrastil [4], that incorporates molecular connectivity indices [5]to correlate and predict the solubility for a family of compounds in a single equation with SC-CO2 density, and five indices calculated from solute structure. Our results indicate that the solubility of 1,4-naphthoquinone and eight derivatives can be correlated within one order of magnitude (root mean square deviation ≤ 44 %).